Hydroprene_CONF19_octanol

Title:	Hydroprene_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350876
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H30O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Hydroprene_CONF19_octanol
O	3.482934	-0.942683	1.170639
O	3.215674	-1.607110	-0.947498
C	-4.164260	-0.219255	0.060627
C	-3.321087	0.974422	0.534777
C	-2.265606	1.468581	-0.451182
C	-1.374664	2.548713	0.153278
C	-0.240765	3.038781	-0.751084
C	-3.516357	-1.572152	0.418719
C	-5.565273	-0.166855	0.661006
C	0.406392	4.286830	-0.160259
C	0.814911	1.960950	-0.982537
C	-2.189785	-1.788294	-0.221397
C	-1.023411	-1.783280	0.432554
C	0.289420	-1.840112	-0.204094
C	0.338124	-2.165340	-1.663432
C	1.351205	-1.525132	0.569291
C	2.746835	-1.381366	0.147332
C	4.875553	-0.682159	0.958119
C	5.114938	0.656178	0.296361
H	-4.263275	-0.166954	-1.030505
H	-2.841436	0.715883	1.486548
H	-3.987711	1.812706	0.763892
H	-2.764732	1.863709	-1.342776
H	-1.654041	0.632966	-0.794369
H	-2.000885	3.402931	0.435096
H	-0.938585	2.176169	1.088707
H	-0.672052	3.309373	-1.722752
H	-4.195299	-2.370517	0.100214
H	-3.427380	-1.644315	1.507072
H	-5.527832	-0.183634	1.753225
H	-6.088339	0.744270	0.365171
H	-6.173587	-1.014779	0.339804
H	0.834999	4.079470	0.823980
H	-0.317165	5.095662	-0.039195
H	1.212631	4.660876	-0.794833
H	1.271175	1.651837	-0.037879
H	0.405108	1.069016	-1.458875
H	1.616895	2.327163	-1.626991
H	-2.202234	-1.903217	-1.301649
H	-1.029231	-1.641250	1.509888
H	-0.280383	-3.037052	-1.879522
H	1.340385	-2.362638	-2.022691
H	-0.070367	-1.336791	-2.247328
H	1.164189	-1.295315	1.612127
H	5.333888	-1.493289	0.389476
H	5.310679	-0.693499	1.956888
H	4.658276	1.467138	0.864877
H	6.188417	0.845482	0.254970
H	4.733337	0.690366	-0.723449

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C18	1.432629
O1	C17	1.334707
O2	C17	1.212198
C3	C8	1.542186
C3	H20	1.096863
C3	C9	1.525135
C3	C4	1.536432
C4	H21	1.096711
C4	H22	1.095263
C4	C5	1.526548
C5	H24	1.090890
C5	C6	1.525069
C5	H23	1.095533
C6	H25	1.096021
C6	H26	1.097261
C6	C7	1.530936
C7	C11	1.526349
C7	C10	1.524963
C7	H27	1.096981
C8	H29	1.094366
C8	C12	1.488711
C8	H28	1.095351
C9	H30	1.092989
C9	H32	1.091875
C9	H31	1.091451
C10	H33	1.093357
C10	H35	1.092070
C10	H34	1.091971
C11	H38	1.092067
C11	H37	1.091047
C11	H36	1.093667
C12	H39	1.086419
C12	C13	1.337201
C13	H40	1.086671
C13	C14	1.460163
C14	C15	1.495932
C14	C16	1.350824
C15	H41	1.090471
C15	H42	1.082830
C15	H43	1.092837
C16	H44	1.084112
C16	C17	1.465094
C18	C19	1.512076
C18	H45	1.091493
C18	H46	1.089497
C19	H49	1.089404
C19	H47	1.090599
C19	H48	1.090828

Solvation input


CPCM Dielectric	-0.01664659Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-816.42558759	Eh
Nuclear Repulsion	1494.61142029	Eh
Electronic Energy	-2311.03700788	Eh
One Electron Energy	-4074.72739949	Eh
Two Electron Energy	1763.69039161	Eh
Potential Energy	-1628.86584975	Eh
Kinetic Energy	812.44026216	Eh
Virial Ratio	2.00490538
Dispersion correction	-0.023179385	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.36903	12.36104	-1.00798
y	16.44760	-16.05309	0.39451
z	-1.59039	2.03887	0.44848
μ [Debye]			2.97813

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42558759	Eh
Final Single Point Energy	-816.44876697
CPCM Dielectric	-0.01664659	Eh
Nuclear Repulsion	1494.61142029	Eh
Dispersion correction	-0.023179385	Eh

Report data

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